N-[(Z)-[(15S,19S)-17-(2-methoxy-4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-phenylacetamide

C34H26N4O6 — CID 126041832

About N-[(Z)-[(15S,19S)-17-(2-methoxy-4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-phenylacetamide

N-[(Z)-[(15S,19S)-17-(2-methoxy-4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-phenylacetamide (PubChem CID 126041832) has the molecular formula C34H26N4O6 and a molecular weight of 586.60 g/mol. Its IUPAC name is N-[(Z)-[(15S,19S)-17-(2-methoxy-4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(Z)-[(15S,19S)-17-(2-methoxy-4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-phenylacetamide
• PubChem CID: 126041832
• Molecular Formula: C34H26N4O6
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.19
• IUPAC Name: N-[(Z)-[(15S,19S)-17-(2-methoxy-4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-phenylacetamide
• SMILES: COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2C3c4ccccc4C(/C=N\NC(=O)Cc4ccccc4)(c4ccccc43)[C@H]2C1=O
• InChI: InChI=1S/C34H26N4O6/c1-44-27-18-21(38(42)43)15-16-26(27)37-32(40)30-29-22-11-5-7-13-24(22)34(31(30)33(37)41,25-14-8-6-12-23(25)29)19-35-36-28(39)17-20-9-3-2-4-10-20/h2-16,18-19,29-31H,17H2,1H3,(H,36,39)/b35-19-/t29?,30-,31+,34?/m0/s1
• InChIKey: JTCICHJDSUCAJG-AXFZIHSKSA-N
• XLogP: 4.50
• TPSA: 131.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.60
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(15S,19S)-17-(2-methoxy-4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-phenylacetamide?

The IUPAC name of N-[(Z)-[(15S,19S)-17-(2-methoxy-4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-phenylacetamide (CID 126041832) is N-[(Z)-[(15S,19S)-17-(2-methoxy-4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-phenylacetamide.

What is the SMILES notation for N-[(Z)-[(15S,19S)-17-(2-methoxy-4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-phenylacetamide?

The canonical SMILES for N-[(Z)-[(15S,19S)-17-(2-methoxy-4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-phenylacetamide is COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2C3c4ccccc4C(/C=N\NC(=O)Cc4ccccc4)(c4ccccc43)[C@H]2C1=O.

What is the InChIKey of N-[(Z)-[(15S,19S)-17-(2-methoxy-4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-phenylacetamide?

The InChIKey is JTCICHJDSUCAJG-AXFZIHSKSA-N. The full InChI is InChI=1S/C34H26N4O6/c1-44-27-18-21(38(42)43)15-16-26(27)37-32(40)30-29-22-11-5-7-13-24(22)34(31(30)33(37)41,25-14-8-6-12-23(25)29)19-35-36-28(39)17-20-9-3-2-4-10-20/h2-16,18-19,29-31H,17H2,1H3,(H,36,39)/b35-19-/t29?,30-,31+,34?/m0/s1.

What are the key properties of N-[(Z)-[(15S,19S)-17-(2-methoxy-4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-phenylacetamide?

N-[(Z)-[(15S,19S)-17-(2-methoxy-4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-phenylacetamide has a molecular weight of 586.60 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(15S,19S)-17-(2-methoxy-4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-phenylacetamide is sourced from PubChem (CID 126041832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).